3-chloro-4-methyl-5-nitrobenzene-1-sulfonamide

• ChemBase ID: 257648
• Molecular Formular: C7H7ClN2O4S
• Molecular Mass: 250.65948
• Monoisotopic Mass: 249.98150539
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(c(c1)Cl)C)N
• Canonical SMILES: [O-][N+](=O)c1cc(cc(c1C)Cl)S(=O)(=O)N
• InChI: InChI=1S/C7H7ClN2O4S/c1-4-6(8)2-5(15(9,13)14)3-7(4)10(11)12/h2-3H,1H3,(H2,9,13,14)
• InChIKey: ZFOQSWIUBPNRMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-methyl-5-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: 3-chloro-4-methyl-5-nitrobenzenesulfonamide
• Synonyms: 3-chloro-4-methyl-5-nitrobenzenesulfonamide

Database IDs

• MDL Number: MFCD09735405
• PubChem SID: 164313558
• PubChem CID: 8778228

CALCULATED PROPERTIES

• Acid pKa: 9.304529
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6366665
• LogD (pH = 7.4): 1.6319661
• Log P: 1.6367269
• Molar Refractivity: 55.3866 cm^3
• Polarizability: 21.361305 Å^3
• Polar Surface Area: 105.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 1.794

Product Information

• Purity: 95%